2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-butyl-N-methylacetamide

• ChemBase编号: 423537
• 分子式: C27H36N2O4
• 平均质量: 452.58574
• 单一同位素质量: 452.26750764
• SMILES: c1(cc(c2cc3c(OCO3)cc2)ccc1OCC(=O)N(CCCC)C)CN1CC(CCC1)C
• Canonical SMILES: CCCCN(C(=O)COc1ccc(cc1CN1CCCC(C1)C)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C27H36N2O4/c1-4-5-12-28(3)27(30)18-31-24-10-8-21(22-9-11-25-26(15-22)33-19-32-25)14-23(24)17-29-13-6-7-20(2)16-29/h8-11,14-15,20H,4-7,12-13,16-19H2,1-3H3
• InChIKey: CIZIGGXXQOFIOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-butyl-N-methylacetamide
• IUPAC传统名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(3-methylpiperidin-1-yl)methyl]phenoxy]-N-butyl-N-methylacetamide
• 别名: 2-{4-(1,3-benzodioxol-5-yl)-2-[(3-methyl-1-piperidinyl)methyl]phenoxy}-N-butyl-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.617378
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5099877
• LogD (pH = 7.4): 3.1259794
• Log P: 4.685061
• 摩尔折射率: 130.1544 cm^3
• 极化性: 52.204483 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.85
• LOG S: -4.11
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7